2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

C24H20F3NO3S2 — CID 10368353

About 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10368353) has the molecular formula C24H20F3NO3S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
• PubChem CID: 10368353
• Molecular Formula: C24H20F3NO3S2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.08
• IUPAC Name: 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
• SMILES: CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1
• InChI: InChI=1S/C24H20F3NO3S2/c1-13(2)22-20(33-23(28-22)14-3-5-16(6-4-14)24(25,26)27)11-31-17-7-8-18-15(9-21(29)30)12-32-19(18)10-17/h3-8,10,12-13H,9,11H2,1-2H3,(H,29,30)
• InChIKey: AJCBGZUEJWPFOJ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?

The IUPAC name of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 10368353) is 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1.

What is the InChIKey of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?

The InChIKey is AJCBGZUEJWPFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3S2/c1-13(2)22-20(33-23(28-22)14-3-5-16(6-4-14)24(25,26)27)11-31-17-7-8-18-15(9-21(29)30)12-32-19(18)10-17/h3-8,10,12-13H,9,11H2,1-2H3,(H,29,30).

What are the key properties of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?

2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 491.56 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10368353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).